STRUCTURAL PARAMETERS AND VALENCE FORCE CONSTANTS FOR NON-LINEAR TRIATOMIC MOLECULES

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1971

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Ohio State University

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Abstract

A method for determining the bond angles, bond lengths, and valence force $constants^{1}$ of triatomic molecules belonging to point group $C$, as well as isotopic variations of these molecules, will be discussed. These structural parameters and valence potential constants are taken to be invariant for isotopic substitutions. The calculations were made utilizing transformations to normal coordinates and a method of successive contact $transformations^{2}$ applied to a simplified $expansion^{3}$ of the vibration-rotation Hamiltonian. Using a variational method, we have adjusted the structural parameters and valence force constants through fourth order to fit observed vibrational frequencies and $P^{2}$ and $P^{4}$ rotational constants. Results are derived from low level vibrational states for water and its isotopes (including HDO).

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$^{1}$K. Kuchitsu and Y. Morino, Bull. Chem. Soc., Japan, 38, 814 (1965). $^{2}$L. S. Rothman and S. A. Clough, to appear in J. Chem. Phys. $^{3}$L. S. Rothman and S. A. Clough, J. Chem, Phys., 54, 1 April (1971).""
Author Institution: Air Force Cambridge Research Laboratories

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